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ENAMINE-ZINC03886115

 MMsINC code: MMs01527685
Type: Neutral
Formula: C10H12N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc([N+](=O)[O-])c(O)cc1
InChI:   InChI=1/C10H12N2O5S/c13-10-4-3-8(7-9(10)12(14)15)18(16,17)11-5-1-2-6-11/h3-4,7,13H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.281 g/mol  logS: -2.2791  SlogP: 1.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145363  Sterimol/B1: 2.50481  Sterimol/B2: 3.95171  Sterimol/B3: 3.99422
  Sterimol/B4: 6.41439  Sterimol/L: 12.4147 
 
 Surface and Volume Properties
  Accessible surface: 444.267  Positive charged surface: 243.159  Negative charged surface: 201.108  Volume: 220.75
  Hydrophobic surface: 265.749  Hydrophilic surface: 178.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.